(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C16H14ClFN2O4S — CID 56800239

IUPAC(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)cc1F
InChIInChI=1S/C16H14ClFN2O4S/c1-24-14-5-2-11(8-13(14)18)4-7-16(21)20-25(22,23)10-12-3-6-15(17)19-9-12/h2-9H,10H2,1H3,(H,20,21)/b7-4+
InChIKeyZVYFAZWGEMWISL-QPJJXVBHSA-N
MW384.82 g/mol
LogP2.54
Rot. Bonds6

About (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 56800239) has the molecular formula C16H14ClFN2O4S and a molecular weight of 384.82 g/mol. Its IUPAC name is (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID56800239
Molecular FormulaC16H14ClFN2O4S
Molecular Weight384.82 g/mol
Exact Mass384.03
IUPAC Name(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)cc1F
InChIInChI=1S/C16H14ClFN2O4S/c1-24-14-5-2-11(8-13(14)18)4-7-16(21)20-25(22,23)10-12-3-6-15(17)19-9-12/h2-9H,10H2,1H3,(H,20,21)/b7-4+
InChIKeyZVYFAZWGEMWISL-QPJJXVBHSA-N
XLogP2.54
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 56800239) is (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)cc1F.
What is the InChIKey of (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZVYFAZWGEMWISL-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H14ClFN2O4S/c1-24-14-5-2-11(8-13(14)18)4-7-16(21)20-25(22,23)10-12-3-6-15(17)19-9-12/h2-9H,10H2,1H3,(H,20,21)/b7-4+.
What are the key properties of (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 384.82 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 56800239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).